N-(2-phenylethyl)-N-[2-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]propan-1-amine

C25H26F3N5O — CID 71559147

IUPACN-(2-phenylethyl)-N-[2-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]propan-1-amine
SMILESCCCN(CCc1ccccc1)CCn1cnc2cc(/C=C/c3noc(C(F)(F)F)n3)ccc21
InChIInChI=1S/C25H26F3N5O/c1-2-13-32(14-12-19-6-4-3-5-7-19)15-16-33-18-29-21-17-20(8-10-22(21)33)9-11-23-30-24(34-31-23)25(26,27)28/h3-11,17-18H,2,12-16H2,1H3/b11-9+
InChIKeyXZZCGJCBTKIYJU-PKNBQFBNSA-N
MW469.51 g/mol
LogP5.56
Rot. Bonds10

About N-(2-phenylethyl)-N-[2-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]propan-1-amine

N-(2-phenylethyl)-N-[2-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]propan-1-amine (PubChem CID 71559147) has the molecular formula C25H26F3N5O and a molecular weight of 469.51 g/mol. Its IUPAC name is N-(2-phenylethyl)-N-[2-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-(2-phenylethyl)-N-[2-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]propan-1-amine
PubChem CID71559147
Molecular FormulaC25H26F3N5O
Molecular Weight469.51 g/mol
Exact Mass469.21
IUPAC NameN-(2-phenylethyl)-N-[2-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]propan-1-amine
SMILESCCCN(CCc1ccccc1)CCn1cnc2cc(/C=C/c3noc(C(F)(F)F)n3)ccc21
InChIInChI=1S/C25H26F3N5O/c1-2-13-32(14-12-19-6-4-3-5-7-19)15-16-33-18-29-21-17-20(8-10-22(21)33)9-11-23-30-24(34-31-23)25(26,27)28/h3-11,17-18H,2,12-16H2,1H3/b11-9+
InChIKeyXZZCGJCBTKIYJU-PKNBQFBNSA-N
XLogP5.56
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-N-[2-[2-(trifluoromethyl)-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]butan-1-amine
CID 71557257
5-[1-[2-(diethylamino)ethyl]-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-2-yl]pentanenitrile
CID 71557260
N-[2-[2-butyl-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]-N-methylpropan-2-amine
CID 71557093
2-[2-[(Z)-hex-3-enyl]-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]-N,N-dimethylethanamine
CID 71557740
3-[1-[2-[3,3-dimethylbutyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 76610810
(E)-3-[1-[2-[2,2-dimethylpropyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 57429931
3-[1-[2-[butyl(2,2,2-trifluoroethyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 76538796
N-propan-2-yl-3-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]-2-(2,4,4-trimethylpentyl)benzimidazol-1-yl]propan-1-amine
CID 71557906
(E)-3-[1-[3-[ethyl(propyl)amino]propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 143019515
(3E)-N-methyl-4-[1-[2-[propan-2-yl(propyl)amino]ethyl]benzimidazol-5-yl]buta-1,3-dien-2-amine
CID 143424367
1-[2-(benzimidazol-1-yl)ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one
CID 145423125
N-[4-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]phenyl]benzenesulfonamide
CID 123961076

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-N-[2-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]propan-1-amine?
The IUPAC name of N-(2-phenylethyl)-N-[2-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]propan-1-amine (CID 71559147) is N-(2-phenylethyl)-N-[2-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-(2-phenylethyl)-N-[2-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]propan-1-amine?
The canonical SMILES for N-(2-phenylethyl)-N-[2-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]propan-1-amine is CCCN(CCc1ccccc1)CCn1cnc2cc(/C=C/c3noc(C(F)(F)F)n3)ccc21.
What is the InChIKey of N-(2-phenylethyl)-N-[2-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]propan-1-amine?
The InChIKey is XZZCGJCBTKIYJU-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H26F3N5O/c1-2-13-32(14-12-19-6-4-3-5-7-19)15-16-33-18-29-21-17-20(8-10-22(21)33)9-11-23-30-24(34-31-23)25(26,27)28/h3-11,17-18H,2,12-16H2,1H3/b11-9+.
What are the key properties of N-(2-phenylethyl)-N-[2-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]propan-1-amine?
N-(2-phenylethyl)-N-[2-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]propan-1-amine has a molecular weight of 469.51 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-N-[2-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]propan-1-amine is sourced from PubChem (CID 71559147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).